Computer simulation of electron transfer in molecular electronic devices

The study of electron transfer through individual molecules bound to metal electrodes has become important due to the potential application in molecular electronic devices. Since the electronic and atomic motions in these molecules influence each other they need to be treated self-consistently. We have used self-consistent quantum chemistry molecular dynamics calculations to discuss some of the issues related to electron transfer through a spatially symmetric [9,10-Bis((2′-para-mercaptophenyl)-ethinyl)-anthracene] and an asymmetric [1,4-Bis((2′-para-mercaptophenyl)-ethinyl)-2-acetyl-amino-5-nitro-benzene] molecule bound to metal electrodes. Specifically addressed are the effects of voltage inversion on electron transfer between electrodes through both molecules. Our results show an electron transfer behaviour that reproduces the spatial symmetry of the molecules in agreement with experimental current-voltage data. The change in time of electron density and dimerisation at specific atomic sites is also discussed.Fundação para a Ciência e a Tecnologia (FCT) - Programa Operacional “Ciência , Tecnologia, Inovação” - POCTI/CTM/41574/2001, SFRH/BD/11231/2002.Comunidade Europeia (CE). Fundo Europeu de Desenvolvimento Regional (FEDER)

Intra-molecular properties of DMeOPPV studied by quantum molecular dynamics

Introducing methoxy electron donor groups into a poly(para-phenylene vinylene) (PPV) chain will lead to the appearance of unique electronic properties at the molecular scale which should affect the overall properties of light-emitting diodes based on these polymers. Self-consistent quantum molecular dynamics calculations have been used to provide information on intra-molecular properties of poly(2,5-dimethoxy-para-phenylene vinylene) (DMeOPPV), which are relevant for the modelling and characterization of polymer light-emitting diodes at nanometric length scale. We focus our attention on those properties that have been somewhat neglected in previous literature: the charge distribution associated with positive and negative charge carriers and their intra-molecular mobility when an electric field is applied.Fundação para a Ciência e a Tecnologia (FCT) – Programa Operacional “Ciência, Tecnologia, Inovação” - POCTI/CTM/41574/2001, SFRH/BD/11231/2002.Comunidade Europeia (CE). Fundo Europeu de Desenvolvimento Regional (FEDER

Modelling the effect of nonplanarity on charge transport along conjugated polymer chains

Conjugated polymers show interesting properties that make them appropriated for nanoelectronics. Several studies of poly(p-phenylene vinylene) (PPV) have suggested that each polymer chain consists of several planar segments, with conjugation length of nanoscale dimension, linked by twists or kinks. A pronounced twist between two planar segments in a PPV chain not only causes loss of main-chain conjugation but it may also alter electron and hole mobility along the chain, which has further implications for the percolation of charge through the polymer film. We used self-consistent quantum molecular dynamics calculations to provide information on the electric field needed to move the injected charges (either electrons or holes) along the planar segments of PPV and to cross the twist between two planar segments perpendicular to each other. Field-dependent charge mobility was also estimated for conjugated segments of various lengths. Our results suggest that electrons can cross the twist between adjacent planar segments for lower applied electric fields than holes if there is no more than one electronic charge (electron or hole) on the PPV chain, otherwise similar fields are needed.Fundação para a Ciência e a Tecnologia FCT) Programa Operacional “Ciência , Tecnologia, Inovação” – POCTI/CTM/41574/2001, CONC-REEQ/443/EEI/2001 e SFRH/BD/11231/200

The VVV Survey RR Lyrae Population in the Galactic Center Region

Indexación: Scopus.We gratefully acknowledge the use of data from the ESO Public Survey program ID 179.B-2002 taken with the VISTA telescope, and data products from the Cambridge Astronomical Survey Unit (CASU). Support for the authors is provided by the BASAL Center for Astrophysics and Associated Technologies (CATA) through grant PFB-06, and the Ministry for the Economy, Development, and Tourism, Programa Iniciativa Cientifica Milenio through grant IC120009, awarded to the Millennium Institute of Astrophysics (MAS). D.M. and M.Z. acknowledge support from FONDECYT Regular grants No. 1170121, and 1150345, respectively. P.H. acknowledges financial support from FONDECYT regular grant 1170305. F.G. acknowledge support from CONICYT-PCHA Doctorado Nacional 2017-21171485 and Proyecto Fondecyt Regular 1150345. J.A.-G. acknowledges support by FONDECYT Iniciacion 11150916. D.M. is also grateful for the hospitality of the Vatican Observatory. This research made use of Astropy, a community-developed core Python package for astronomy; Scikit-learn, NumPy, and matplotlib, a Python library for publication-quality graphics; and Aladin Sky Atlas, developed at CDS, Strasbourg Observatory, France, and TOPCAT.Deep near-IR images from the VISTA Variables in the V a L ctea (VVV) Survey were used to search for RR Lyrae stars within 100 arcmin from the Galactic Center. A large sample of 960 RR Lyrae of type ab (RRab) stars were discovered. A catalog is presented featuring the positions, magnitudes, colors, periods, and amplitudes for the sample, in addition to estimated reddenings, distances, and metallicities, and measured individual relative proper motions. We use the reddening-corrected Wesenheit magnitudes, defined as WKs Ks 0.428 J Ks = - ( - ), in order to isolate bona fide RRL belonging to the Galaxy Center, finding that 30 RRab are foreground/background objects. We measure a range of extinctions from AKs 0.19 = to 1.75 mag for the RRab in this region, finding that large extinction is the main cause of the sample incompleteness. The mean period is P =0.5446±0.0025 days, yielding a mean metallicity of [Fe/H] =-1.30±0.01 (ς = 0.33) dex for the RRab sample in the Galactic Center region. The median distance for the sample is D =8.05±0.02 kpc. We measure the RRab surface density using the less reddened region sampled here, finding a density of 1000 RRab/sq deg at a projected Galactocentric distance RG =1.6 deg. Under simple assumptions, this implies a large total mass (M>109Me) for the old and metal-poor population contained inside RG. We also measure accurate relative proper motions, from which we derive tangential velocity dispersions of ςVl =125.0 and ςVb =124.1 km s-1 along the Galactic longitude and latitude coordinates, respectively. The fact that these quantities are similar indicate that the bulk rotation of the RRab population is negligible, and implies that this population is supported by velocity dispersion. In summary, there are two main conclusions of this study. First, the population as a whole is no different from the outer bulge RRab, predominantly a metal-poor component that is shifted with respect to the Oosterhoff type I population defined by the globular clusters in the halo. Second, the RRab sample, as representative of the old and metal-poor stellar population in the region, has high velocity dispersions and zero rotation, suggesting a formation via dissipational collapse. ©2018. The American Astronomical Society. All rights reserved.https://iopscience.iop.org/article/10.3847/1538-4357/aacf9

The increasing importance of a continence nurse specialist to improve outcomes and save costs of urinary incontinence care

__Background:__ In an ageing population, it is inevitable to improve the management of care for community-dwellingelderly with incontinence. A previous study showed that implementation of the Optimum Continence ServiceSpecification (OCSS) for urinary incontinence in community-dwelling elderly with four or more chronic diseasesresults in a reduction of urinary incontinence, an improved quality of life, and lower healt

Spectral Function of Quarks in Quark Matter

We investigate the spectral function of light quarks in infinite quark matter using a simple, albeit self-consistent model. The interactions between the quarks are described by the SU(2) Nambu--Jona-Lasinio model. Currently mean field effects are neglected and all calculations are performed in the chirally restored phase at zero temperature. Relations between correlation functions and collision rates are used to calculate the spectral function in an iterative process.Comment: final version, published in PRC; 15 pages, RevTeX

Modelling the effect of non-planarity on luminescence energy of conjugated polymers

We present theoretical investigations of structural and electronic properties of ground-state and low-lying excited singlet states in isolated chains of conjugated polymers using a self-consistent quantum molecular dynamics method. With this approach, we have determined the energy of both states as function of the twist angle between two planar segments of the same polymer chain, for polymer chains with variable length. The conjugated polymers investigated here are poly(para-phenylene vinylene) (PPV) and polydiacetylene (PDA). Our results show that the energy of the excited-state increases more than that of the ground-state, as the twist angle increases up to 90º degrees. The change in the twist angle of both polymers leads to a blueshift in luminescence transition energy, the effect being stronger in PPV when the planar segments have similar sizes. The predicted blueshift in both polymers is dependent on the chain length, the effect being more pronounced for shorter-chains.Comunidade Europeia (CE). Fundo Europeu de Desenvolvimento Regional (FEDER)Fundação para a Ciência e a Tecnologia (FCT) - Programa Operacional “Ciência , Tecnologia, Inovação” – POCTI/CTM/41574/2001, CONC-REEQ/443/2001 e SFRH/BD/11231/200

Influence of substitutional disorder on the electrical transport and the superconducting properties of Fe1+z_{1+z}Te1−x−y_{1-x-y}Sex_{x}Sy_{y}

We have carried out an investigation of the structural, magnetic, transport and superconducting properties of Fe$_{1+z}$Te$_{1-x-y}$Se$_x$S$_y$ ceramic compounds, for $z=0$ and some specific Se (0$\leq$ x $\leq$ 0.5) and S (0 $\leq$ y $\leq$0.12) contents. The incorporation of Se and S to the FeTe structure produces a progressive reduction of the crystallographic parameters as well as different degrees of structural disorder associated with the differences of the ionic radius of the substituting cations. In the present study, we measure transport properties of this family of compounds and we show the direct influence of disorder in the normal and superconductor states. We notice that the structural disorder correlates with a variable range hopping conducting regime observed at temperatures $T >$ 200 K. At lower temperatures, all the samples except the one with the highest degree of disorder show a crossover to a metallic-like regime, probably related to the transport of resilient-quasi-particles associated with the proximity of a Fermi liquid state at temperatures below the superconducting transition. Moreover, the superconducting properties are depressed only for that particular sample, in accordance to the condition that superconductivity is affected by disorder when the electronic localization length $\xi_L$ becomes smaller than the coherence length $\xi_{SC}$.Comment: 23 pages, 9 figure

Modelling an orientation system based on speculative computation

Progress is inherent to a living society, which may occur in several different areas (e.g. computation, healthcare) and manners. The present (or now) is the time that is associated with the events perceived directly and in the first time, making, for example, the society to be very inquisitive on assistive technologies and how they may improve the human beings quality of living. This application of scientific knowledge for practical purposes may help the user in his/her diminished capabilities, and, usually, implies a small adaptation on the part of the individual in the use of devices; indeed one of the die down potentials of people with cognitive disabilities is the one of spatial orientation. On the other hand several were the authors that have developed systems to help an human being to travel between two locations. However, once the system is set up the change in the configurations have to be done manually in order to better adjust the system to the user. In order to go round this drawback, in this work it is presented a framework of speculative computation to set up the computation of the next user step using default values. When the information is obtained the computation is revised. Thus, the system may have a faster reaction to the user stimulus or it may start warning the user before he/she takes the wrong direction.This work is part-funded by ERDF - European Regional Development Fund through the COMPETE Programme (operational programme for competitiveness) and by National Funds through the FCT Fundac¸ ˜ao para a Ciˆencia e a Tecnologia (Portuguese Foundation for Science and Technology) within project FCOMP-01-0124-FEDER-028980 (PTDC/EEISII/ 1386/2012). The work of Jo˜ao Ramos is supported by a doctoral grant by FCT - Fundação para a Ciência e a Tecnologia (Portuguese Foundation for Science and Technology) SFRH/BD/89530/- 2012

Signatures of Thermal Dilepton Radiation at RHIC

The properties of thermal dilepton production from heavy-ion collisions in the RHIC energy regime are evaluated for invariant masses ranging from 0.5 to 3 GeV. Using an expanding thermal fireball to model the evolution through both quark-gluon and hadronic phases various features of the spectra are addressed. In the low-mass region, due to an expected large background, the focus is on possible medium modifications of the narrow resonance structures from $\omega$ and $\phi$ mesons, whereas in the intermediate-mass region the old idea of identifying QGP radiation is reiterated including effects of chemical under-saturation in the early stages of central Au+Au collisions.Comment: 17 pages ReVTeX including 16 figure